3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid

C15H21BrN2O3 — CID 122007312

IUPAC3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCC(C)(C)c1ccccc1Br
InChIInChI=1S/C15H21BrN2O3/c1-15(2,11-6-4-5-7-12(11)16)10-17-14(21)18(3)9-8-13(19)20/h4-7H,8-10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyYAEQHHJTXARGMT-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.84
Rot. Bonds6

About 3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid

3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122007312) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid
PubChem CID122007312
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCC(C)(C)c1ccccc1Br
InChIInChI=1S/C15H21BrN2O3/c1-15(2,11-6-4-5-7-12(11)16)10-17-14(21)18(3)9-8-13(19)20/h4-7H,8-10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyYAEQHHJTXARGMT-UHFFFAOYSA-N
XLogP2.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid
CID 122011310
1-[2-(2-bromophenyl)-2-methylpropyl]-3-methylurea
CID 115169643
2-amino-N-[2-(2-bromophenyl)-2-methylpropyl]-2-methylpropanamide
CID 115152840
3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164425
methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate
CID 115174564
N-[2-(2-bromophenyl)-2-methylpropyl]-2-(ethylamino)acetamide
CID 115158174
3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid
CID 122015123
[[2-(2-bromophenyl)-2-methylpropyl]amino] acetate
CID 174811671
3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid
CID 122002062
3-amino-N-[2-(2-bromophenyl)-2-methylpropyl]cyclobutane-1-carboxamide
CID 115161777
2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid
CID 61414155
1,1-dimethyl-3-(2-methyl-2-phenylpropyl)urea
CID 110459934

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid (CID 122007312) is 3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NCC(C)(C)c1ccccc1Br.
What is the InChIKey of 3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is YAEQHHJTXARGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-15(2,11-6-4-5-7-12(11)16)10-17-14(21)18(3)9-8-13(19)20/h4-7H,8-10H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid?
3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 357.25 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122007312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).